logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03869843

 MMsINC code: MMs03078971
Type: Ionized
Formula: C5H9O7P-2
SMILES:   P(OCC(O)C(O)C(=O)C)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-13.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.094 g/mol  logS: 0.74775  SlogP: -3.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104312  Sterimol/B1: 2.26175  Sterimol/B2: 2.86818  Sterimol/B3: 3.28044
  Sterimol/B4: 5.24677  Sterimol/L: 11.4368 
 
 Surface and Volume Properties
  Accessible surface: 351.488  Positive charged surface: 157.782  Negative charged surface: 193.706  Volume: 155.5
  Hydrophobic surface: 137.565  Hydrophilic surface: 213.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03078970
PUBCHEM-ZINC03869843